ID: ALA4458502
Chembl Id: CHEMBL4458502
PubChem CID: 155527232
Max Phase: Preclinical
Molecular Formula: C17H14N4O3
Molecular Weight: 322.32
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=[N+]([O-])c1ccc2[nH]nc(-c3ccc4c(ccn4CCO)c3)c2c1
Standard InChI: InChI=1S/C17H14N4O3/c22-8-7-20-6-5-11-9-12(1-4-16(11)20)17-14-10-13(21(23)24)2-3-15(14)18-19-17/h1-6,9-10,22H,7-8H2,(H,18,19)
Standard InChI Key: KQLSCFKVJGGIOT-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 322.32 | Molecular Weight (Monoisotopic): 322.1066 | AlogP: 3.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.72 | CX Basic pKa: 1.23 | CX LogP: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.45 | Np Likeness Score: -1.59 |
| 1. Liu Z, Chen L, Yu P, Zhang Y, Fang B, Wu C, Luo W, Chen X, Li C, Liang G.. (2019) Discovery of 3-(Indol-5-yl)-indazole Derivatives as Novel Myeloid Differentiation Protein 2/Toll-like Receptor 4 Antagonists for Treatment of Acute Lung Injury., 62 (11): [PMID:30998353] [10.1021/acs.jmedchem.9b00316] |
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